2-chloro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide

C23H22ClF3N2O5S — CID 1164823

IUPAC2-chloro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccc2cc(CN(C[C@@H]3CCCO3)S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)c(=O)[nH]c2c1
InChIInChI=1S/C23H22ClF3N2O5S/c1-33-17-6-4-14-9-15(22(30)28-20(14)11-17)12-29(13-18-3-2-8-34-18)35(31,32)21-10-16(23(25,26)27)5-7-19(21)24/h4-7,9-11,18H,2-3,8,12-13H2,1H3,(H,28,30)/t18-/m0/s1
InChIKeyYCEWBDMUFOPGPP-SFHVURJKSA-N
MW530.95 g/mol
LogP4.58
Rot. Bonds7

About 2-chloro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide

2-chloro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 1164823) has the molecular formula C23H22ClF3N2O5S and a molecular weight of 530.95 g/mol. Its IUPAC name is 2-chloro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide
PubChem CID1164823
Molecular FormulaC23H22ClF3N2O5S
Molecular Weight530.95 g/mol
Exact Mass530.09
IUPAC Name2-chloro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccc2cc(CN(C[C@@H]3CCCO3)S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)c(=O)[nH]c2c1
InChIInChI=1S/C23H22ClF3N2O5S/c1-33-17-6-4-14-9-15(22(30)28-20(14)11-17)12-29(13-18-3-2-8-34-18)35(31,32)21-10-16(23(25,26)27)5-7-19(21)24/h4-7,9-11,18H,2-3,8,12-13H2,1H3,(H,28,30)/t18-/m0/s1
InChIKeyYCEWBDMUFOPGPP-SFHVURJKSA-N
XLogP4.58
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.95
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide
CID 3184105
2-chloro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1164813
2-chloro-N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide
CID 1162267
N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-2,4,6-trimethyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1373419
N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 1165499
N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3185987
2-chloro-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3184270
N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3183997
4-methoxy-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1168870
N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide
CID 1165292
4-chloro-N-(1,4-dioxan-2-ylmethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 655996
2-chloro-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3183883

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide (CID 1164823) is 2-chloro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide is COc1ccc2cc(CN(C[C@@H]3CCCO3)S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)c(=O)[nH]c2c1.
What is the InChIKey of 2-chloro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is YCEWBDMUFOPGPP-SFHVURJKSA-N. The full InChI is InChI=1S/C23H22ClF3N2O5S/c1-33-17-6-4-14-9-15(22(30)28-20(14)11-17)12-29(13-18-3-2-8-34-18)35(31,32)21-10-16(23(25,26)27)5-7-19(21)24/h4-7,9-11,18H,2-3,8,12-13H2,1H3,(H,28,30)/t18-/m0/s1.
What are the key properties of 2-chloro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide?
2-chloro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 530.95 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 1164823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).